Abstract

The derivation of the Hohenberg–Kohn (HK) theorem by means of a simplified version of Lieb's Legendre transformation is presented, with the stress on physically problematic aspects, and caring about the definition of the domains of the respective functionals only to the extent, that this is absolutely necessary. The take-home lesson consists in a critical analysis of some statements often found in the DFT literature. As a simple illustration for a Legendre transformation we discuss that in parameter space for the family of n-electron isoelectronic atomic ions, with the nuclear charge as parameter.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.